Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:13:48 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 31 23 7 682 453 75 Max 33 24 8 684 466 79 Sum 1123 847 253 24597 16529 2733 bravais-lattice index = 14 lattice parameter (alat) = 8.0442 a.u. unit-cell volume = 368.0662 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 250.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.044153 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Sn 14.00 118.71000 Sn( 1.00) Se 6.00 78.96000 Se( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 24597 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 16529 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 116, 28) NL pseudopotentials 0.04 Mb ( 58, 48) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 684) G-vector shells 0.00 Mb ( 235) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.20 Mb ( 116, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.04 Mb ( 48, 2, 28) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 19.99883, renormalised to 20.00000 Starting wfc are 26 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 2.3 secs per-process dynamical memory: 19.7 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.01E-04, avg # of iterations = 1.9 total cpu time spent up to now is 4.9 secs total energy = -183.78081106 Ry Harris-Foulkes estimate = -183.82055662 Ry estimated scf accuracy < 0.05880886 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-04, avg # of iterations = 2.0 total cpu time spent up to now is 6.1 secs total energy = -183.79512988 Ry Harris-Foulkes estimate = -183.81611693 Ry estimated scf accuracy < 0.03987924 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-04, avg # of iterations = 2.0 total cpu time spent up to now is 7.3 secs total energy = -183.80407114 Ry Harris-Foulkes estimate = -183.80408565 Ry estimated scf accuracy < 0.00038981 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-06, avg # of iterations = 3.7 total cpu time spent up to now is 8.9 secs total energy = -183.80414485 Ry Harris-Foulkes estimate = -183.80414441 Ry estimated scf accuracy < 0.00000318 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-08, avg # of iterations = 3.0 total cpu time spent up to now is 10.4 secs total energy = -183.80414689 Ry Harris-Foulkes estimate = -183.80414724 Ry estimated scf accuracy < 0.00000095 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-09, avg # of iterations = 2.0 total cpu time spent up to now is 11.7 secs total energy = -183.80414712 Ry Harris-Foulkes estimate = -183.80414709 Ry estimated scf accuracy < 0.00000004 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-10, avg # of iterations = 2.0 total cpu time spent up to now is 12.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2085 PWs) bands (ev): -14.1166 -14.1166 -14.1166 -14.1166 -13.0817 -13.0817 -13.0798 -13.0798 -13.0798 -13.0798 -5.7853 -5.7853 3.0211 3.0211 5.5999 5.5999 6.0391 6.0391 6.0391 6.0391 11.8755 11.8755 12.6760 12.6760 12.6760 12.6760 13.9448 13.9790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 2055 PWs) bands (ev): -14.1167 -14.1167 -14.1156 -14.1156 -13.0813 -13.0813 -13.0799 -13.0799 -13.0787 -13.0787 -5.6441 -5.6441 2.2952 2.2952 5.7273 5.7273 6.0596 6.0596 6.5062 6.5062 11.0221 11.0221 11.5985 11.5985 11.7232 11.7232 13.9684 13.9684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 2072 PWs) bands (ev): -14.1170 -14.1170 -14.1133 -14.1133 -13.0840 -13.0840 -13.0765 -13.0765 -13.0760 -13.0760 -5.2796 -5.2796 1.0565 1.0565 5.8534 5.8534 6.1346 6.1346 7.2999 7.2999 9.7423 9.7423 10.1921 10.1921 10.4196 10.4196 14.4928 14.4928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 2066 PWs) bands (ev): -14.1172 -14.1172 -14.1115 -14.1115 -13.0862 -13.0862 -13.0738 -13.0738 -13.0737 -13.0737 -4.9165 -4.9165 0.1692 0.1692 5.9818 5.9818 6.2342 6.2342 7.8928 7.8928 8.8485 8.8485 9.2937 9.2937 9.6213 9.6213 15.8737 15.8737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 2055 PWs) bands (ev): -14.1167 -14.1167 -14.1156 -14.1156 -13.0813 -13.0813 -13.0799 -13.0799 -13.0787 -13.0787 -5.6441 -5.6441 2.2952 2.2952 5.7273 5.7273 6.0596 6.0596 6.5062 6.5062 11.0221 11.0221 11.5985 11.5985 11.7232 11.7232 13.9684 13.9685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 2045 PWs) bands (ev): -14.1162 -14.1162 -14.1160 -14.1160 -13.0810 -13.0810 -13.0808 -13.0808 -13.0778 -13.0778 -5.5969 -5.5969 2.2571 2.2571 5.4065 5.4065 5.7097 5.7097 7.0849 7.0849 9.9957 9.9957 12.0995 12.0995 12.5316 12.5316 12.9344 12.9344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 2055 PWs) bands (ev): -14.1165 -14.1165 -14.1143 -14.1143 -13.0832 -13.0832 -13.0795 -13.0795 -13.0747 -13.0747 -5.3055 -5.3055 1.4408 1.4408 5.2888 5.2888 5.5690 5.5690 7.1781 7.1781 9.4542 9.4542 11.4366 11.4366 11.8034 11.8034 13.1229 13.1229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 2064 PWs) bands (ev): -14.1168 -14.1168 -14.1124 -14.1124 -13.0854 -13.0854 -13.0768 -13.0768 -13.0726 -13.0726 -4.9296 -4.9296 0.5420 0.5420 5.2506 5.2506 5.5235 5.5235 6.9299 6.9299 9.5072 9.5072 10.5575 10.5575 11.1052 11.1052 14.1703 14.1703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 2056 PWs) bands (ev): -14.1168 -14.1168 -14.1118 -14.1118 -13.0859 -13.0859 -13.0750 -13.0750 -13.0729 -13.0729 -4.7917 -4.7917 0.2369 0.2369 4.8975 4.8975 5.8393 5.8393 7.3278 7.3278 9.1021 9.1021 9.8251 9.8251 11.2873 11.2873 15.7846 15.7846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 2067 PWs) bands (ev): -14.1167 -14.1167 -14.1128 -14.1128 -13.0842 -13.0842 -13.0769 -13.0769 -13.0741 -13.0741 -5.0501 -5.0501 0.7426 0.7426 4.7947 4.7947 6.2092 6.2092 7.9834 7.9834 8.7204 8.7204 9.6316 9.6316 11.7525 11.7525 14.8689 14.8689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 2055 PWs) bands (ev): -14.1166 -14.1166 -14.1145 -14.1145 -13.0820 -13.0820 -13.0795 -13.0795 -13.0765 -13.0765 -5.4267 -5.4267 1.6237 1.6237 5.1736 5.1736 6.2337 6.2337 7.3616 7.3616 9.7596 9.7596 10.3180 10.3180 12.0265 12.0265 14.2889 14.2889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 2072 PWs) bands (ev): -14.1170 -14.1170 -14.1133 -14.1133 -13.0840 -13.0840 -13.0765 -13.0765 -13.0760 -13.0760 -5.2796 -5.2796 1.0565 1.0565 5.8534 5.8534 6.1346 6.1346 7.2999 7.2999 9.7423 9.7423 10.1921 10.1921 10.4196 10.4196 14.4928 14.4928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 2055 PWs) bands (ev): -14.1165 -14.1165 -14.1143 -14.1143 -13.0832 -13.0832 -13.0795 -13.0795 -13.0747 -13.0747 -5.3055 -5.3055 1.4408 1.4408 5.2888 5.2888 5.5690 5.5690 7.1781 7.1781 9.4542 9.4542 11.4366 11.4366 11.8034 11.8034 13.1229 13.1229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 2056 PWs) bands (ev): -14.1161 -14.1161 -14.1145 -14.1145 -13.0852 -13.0852 -13.0807 -13.0807 -13.0713 -13.0713 -5.1143 -5.1143 1.5400 1.5400 4.7950 4.7950 5.0717 5.0717 5.7133 5.7133 10.8366 10.8366 11.7899 11.7899 12.4637 12.4637 12.9410 12.9410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 2070 PWs) bands (ev): -14.1164 -14.1164 -14.1135 -14.1135 -13.0871 -13.0871 -13.0799 -13.0799 -13.0690 -13.0690 -4.8161 -4.8161 1.1802 1.1802 4.1814 4.1814 4.8087 4.8087 5.3491 5.3491 11.4019 11.4019 12.0486 12.0486 12.2696 12.2696 13.0512 13.0512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 2074 PWs) bands (ev): -14.1163 -14.1163 -14.1128 -14.1128 -13.0868 -13.0868 -13.0781 -13.0781 -13.0701 -13.0701 -4.6389 -4.6389 0.7815 0.7815 3.5209 3.5209 5.0921 5.0921 5.9624 5.9624 10.7939 10.7939 11.2842 11.2842 12.8961 12.8961 13.8550 13.8550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 2059 PWs) bands (ev): -14.1163 -14.1163 -14.1127 -14.1127 -13.0849 -13.0849 -13.0769 -13.0769 -13.0728 -13.0728 -4.7565 -4.7565 0.6379 0.6379 3.7391 3.7391 5.6837 5.6837 6.9173 6.9173 9.7771 9.7771 10.2475 10.2475 12.6213 12.6213 16.0272 16.0274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 2067 PWs) bands (ev): -14.1167 -14.1167 -14.1128 -14.1128 -13.0842 -13.0842 -13.0769 -13.0769 -13.0741 -13.0741 -5.0501 -5.0501 0.7426 0.7426 4.7947 4.7947 6.2092 6.2092 7.9834 7.9834 8.7204 8.7204 9.6316 9.6316 11.7525 11.7525 14.8689 14.8689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 2066 PWs) bands (ev): -14.1172 -14.1172 -14.1115 -14.1115 -13.0862 -13.0862 -13.0738 -13.0738 -13.0737 -13.0737 -4.9165 -4.9165 0.1692 0.1692 5.9818 5.9818 6.2342 6.2342 7.8928 7.8928 8.8485 8.8485 9.2937 9.2937 9.6213 9.6213 15.8737 15.8737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2064 PWs) bands (ev): -14.1168 -14.1168 -14.1124 -14.1124 -13.0854 -13.0854 -13.0768 -13.0768 -13.0726 -13.0726 -4.9296 -4.9296 0.5420 0.5420 5.2506 5.2506 5.5235 5.5235 6.9299 6.9299 9.5072 9.5072 10.5575 10.5575 11.1052 11.1052 14.1703 14.1703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 2070 PWs) bands (ev): -14.1164 -14.1164 -14.1135 -14.1135 -13.0871 -13.0871 -13.0799 -13.0799 -13.0690 -13.0690 -4.8161 -4.8161 1.1802 1.1802 4.1814 4.1814 4.8087 4.8087 5.3491 5.3491 11.4019 11.4019 12.0486 12.0486 12.2696 12.2696 13.0512 13.0512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 2064 PWs) bands (ev): -14.1169 -14.1169 -14.1133 -14.1133 -13.0901 -13.0901 -13.0807 -13.0807 -13.0658 -13.0658 -4.6520 -4.6520 1.7310 1.7310 3.2625 3.2625 4.3670 4.3670 4.6336 4.6336 11.1886 11.1886 13.0267 13.0267 13.5195 13.5195 13.5878 13.5878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 2075 PWs) bands (ev): -14.1167 -14.1167 -14.1131 -14.1131 -13.0897 -13.0897 -13.0801 -13.0801 -13.0664 -13.0664 -4.5708 -4.5708 1.6166 1.6166 2.7407 2.7407 4.5593 4.5593 4.9701 4.9701 11.4631 11.4631 12.5779 12.5779 13.1467 13.1467 13.8284 13.8284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 2074 PWs) bands (ev): -14.1163 -14.1163 -14.1128 -14.1128 -13.0868 -13.0868 -13.0781 -13.0781 -13.0701 -13.0701 -4.6389 -4.6389 0.7815 0.7815 3.5209 3.5209 5.0921 5.0921 5.9624 5.9624 10.7939 10.7939 11.2842 11.2842 12.8961 12.8961 13.8550 13.8550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 2056 PWs) bands (ev): -14.1168 -14.1168 -14.1118 -14.1118 -13.0859 -13.0859 -13.0750 -13.0750 -13.0729 -13.0729 -4.7917 -4.7917 0.2369 0.2369 4.8975 4.8975 5.8393 5.8393 7.3278 7.3278 9.1021 9.1021 9.8251 9.8251 11.2873 11.2873 15.7846 15.7846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 2055 PWs) bands (ev): -14.1165 -14.1165 -14.1143 -14.1143 -13.0832 -13.0832 -13.0795 -13.0795 -13.0747 -13.0747 -5.3055 -5.3055 1.4408 1.4408 5.2888 5.2888 5.5690 5.5690 7.1781 7.1781 9.4542 9.4542 11.4366 11.4366 11.8034 11.8034 13.1229 13.1229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2055 PWs) bands (ev): -14.1166 -14.1166 -14.1145 -14.1145 -13.0820 -13.0820 -13.0795 -13.0795 -13.0765 -13.0765 -5.4267 -5.4267 1.6237 1.6237 5.1736 5.1736 6.2337 6.2337 7.3616 7.3616 9.7596 9.7596 10.3180 10.3180 12.0265 12.0265 14.2889 14.2889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 2064 PWs) bands (ev): -14.1163 -14.1163 -14.1135 -14.1135 -13.0846 -13.0846 -13.0790 -13.0790 -13.0723 -13.0723 -5.0031 -5.0031 1.0240 1.0240 4.4935 4.4935 5.3905 5.3905 6.7370 6.7370 9.9409 9.9409 10.9969 10.9969 12.0631 12.0631 13.7196 13.7196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 2072 PWs) bands (ev): -14.1163 -14.1163 -14.1127 -14.1127 -13.0860 -13.0860 -13.0770 -13.0770 -13.0718 -13.0718 -4.7199 -4.7199 0.6428 0.6428 4.1180 4.1180 4.7049 4.7049 7.1660 7.1660 9.3295 9.3295 11.5064 11.5064 12.3237 12.3237 14.6184 14.6184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 2064 PWs) bands (ev): -14.1168 -14.1168 -14.1124 -14.1124 -13.0854 -13.0854 -13.0768 -13.0768 -13.0726 -13.0726 -4.9296 -4.9296 0.5420 0.5420 5.2506 5.2506 5.5235 5.5235 6.9299 6.9299 9.5072 9.5072 10.5575 10.5575 11.1052 11.1052 14.1703 14.1703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 2067 PWs) bands (ev): -14.1167 -14.1167 -14.1128 -14.1128 -13.0842 -13.0842 -13.0769 -13.0769 -13.0741 -13.0741 -5.0501 -5.0501 0.7426 0.7426 4.7947 4.7947 6.2092 6.2092 7.9834 7.9834 8.7204 8.7204 9.6316 9.6316 11.7525 11.7525 14.8689 14.8689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 2064 PWs) bands (ev): -14.1163 -14.1163 -14.1135 -14.1135 -13.0846 -13.0846 -13.0790 -13.0790 -13.0723 -13.0723 -5.0031 -5.0031 1.0240 1.0240 4.4935 4.4935 5.3905 5.3905 6.7370 6.7370 9.9409 9.9409 10.9969 10.9969 12.0631 12.0631 13.7196 13.7196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 2070 PWs) bands (ev): -14.1164 -14.1164 -14.1135 -14.1135 -13.0871 -13.0871 -13.0799 -13.0799 -13.0690 -13.0690 -4.8161 -4.8161 1.1802 1.1802 4.1814 4.1814 4.8087 4.8087 5.3491 5.3491 11.4019 11.4019 12.0486 12.0486 12.2696 12.2696 13.0512 13.0512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 2082 PWs) bands (ev): -14.1163 -14.1163 -14.1132 -14.1132 -13.0883 -13.0883 -13.0791 -13.0791 -13.0683 -13.0683 -4.6197 -4.6197 1.2459 1.2459 3.3456 3.3456 4.0383 4.0383 6.0097 6.0097 11.0129 11.0129 11.9278 11.9278 13.1936 13.1936 13.9175 13.9175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 2078 PWs) bands (ev): -14.1161 -14.1161 -14.1131 -14.1131 -13.0874 -13.0874 -13.0773 -13.0773 -13.0705 -13.0705 -4.5752 -4.5752 1.0278 1.0278 3.2470 3.2470 3.9856 3.9856 6.9581 6.9581 9.7986 9.7986 12.3918 12.3918 13.0780 13.0780 14.5515 14.5515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 2072 PWs) bands (ev): -14.1163 -14.1163 -14.1127 -14.1127 -13.0860 -13.0860 -13.0770 -13.0770 -13.0718 -13.0718 -4.7199 -4.7199 0.6428 0.6428 4.1180 4.1180 4.7049 4.7049 7.1660 7.1660 9.3295 9.3295 11.5064 11.5064 12.3237 12.3237 14.6184 14.6184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 2056 PWs) bands (ev): -14.1168 -14.1168 -14.1118 -14.1118 -13.0859 -13.0859 -13.0750 -13.0750 -13.0729 -13.0729 -4.7917 -4.7917 0.2369 0.2369 4.8975 4.8975 5.8393 5.8393 7.3278 7.3278 9.1021 9.1021 9.8251 9.8251 11.2873 11.2873 15.7846 15.7846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 2072 PWs) bands (ev): -14.1163 -14.1163 -14.1127 -14.1127 -13.0860 -13.0860 -13.0770 -13.0770 -13.0718 -13.0718 -4.7199 -4.7199 0.6428 0.6428 4.1180 4.1180 4.7049 4.7049 7.1660 7.1660 9.3295 9.3295 11.5064 11.5064 12.3237 12.3237 14.6184 14.6184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 2082 PWs) bands (ev): -14.1163 -14.1163 -14.1132 -14.1132 -13.0883 -13.0883 -13.0791 -13.0791 -13.0683 -13.0683 -4.6197 -4.6197 1.2459 1.2459 3.3456 3.3456 4.0383 4.0383 6.0097 6.0097 11.0129 11.0129 11.9278 11.9278 13.1936 13.1936 13.9175 13.9175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 2075 PWs) bands (ev): -14.1167 -14.1167 -14.1131 -14.1131 -13.0897 -13.0897 -13.0801 -13.0801 -13.0664 -13.0664 -4.5708 -4.5708 1.6166 1.6166 2.7407 2.7407 4.5593 4.5593 4.9701 4.9701 11.4631 11.4631 12.5779 12.5779 13.1467 13.1467 13.8284 13.8284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 2074 PWs) bands (ev): -14.1163 -14.1163 -14.1128 -14.1128 -13.0868 -13.0868 -13.0781 -13.0781 -13.0701 -13.0701 -4.6389 -4.6389 0.7815 0.7815 3.5209 3.5209 5.0921 5.0921 5.9624 5.9624 10.7939 10.7939 11.2842 11.2842 12.8961 12.8961 13.8550 13.8550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 2072 PWs) bands (ev): -14.1163 -14.1163 -14.1127 -14.1127 -13.0860 -13.0860 -13.0770 -13.0770 -13.0718 -13.0718 -4.7199 -4.7199 0.6428 0.6428 4.1180 4.1180 4.7049 4.7049 7.1660 7.1660 9.3295 9.3295 11.5064 11.5064 12.3237 12.3237 14.6184 14.6184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 2059 PWs) bands (ev): -14.1163 -14.1163 -14.1127 -14.1127 -13.0849 -13.0849 -13.0769 -13.0769 -13.0728 -13.0728 -4.7565 -4.7565 0.6379 0.6379 3.7391 3.7391 5.6837 5.6837 6.9173 6.9173 9.7771 9.7771 10.2475 10.2475 12.6213 12.6213 16.0272 16.0272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 2078 PWs) bands (ev): -14.1161 -14.1161 -14.1131 -14.1131 -13.0874 -13.0874 -13.0773 -13.0773 -13.0705 -13.0705 -4.5752 -4.5752 1.0278 1.0278 3.2470 3.2470 3.9856 3.9856 6.9581 6.9581 9.7986 9.7986 12.3918 12.3918 13.0780 13.0780 14.5515 14.5515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.3869 ev ! total energy = -183.80414712 Ry Harris-Foulkes estimate = -183.80414712 Ry estimated scf accuracy < 7.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -63.65884980 Ry hartree contribution = 43.92257263 Ry xc contribution = -54.47340467 Ry ewald contribution = -109.59446528 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file SnSe.save init_run : 0.85s CPU 0.89s WALL ( 1 calls) electrons : 10.15s CPU 10.53s WALL ( 1 calls) Called by init_run: wfcinit : 0.34s CPU 0.35s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 8.46s CPU 8.78s WALL ( 8 calls) sum_band : 1.52s CPU 1.54s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.02s CPU 0.02s WALL ( 8 calls) newd : 0.14s CPU 0.15s WALL ( 8 calls) mix_rho : 0.02s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.02s WALL ( 748 calls) cegterg : 8.18s CPU 8.44s WALL ( 352 calls) Called by sum_band: sum_band:bec : 0.40s CPU 0.38s WALL ( 352 calls) addusdens : 0.08s CPU 0.08s WALL ( 8 calls) Called by *egterg: h_psi : 4.90s CPU 5.11s WALL ( 1305 calls) s_psi : 0.19s CPU 0.15s WALL ( 1305 calls) g_psi : 0.00s CPU 0.01s WALL ( 909 calls) cdiaghg : 2.82s CPU 2.83s WALL ( 1217 calls) cegterg:over : 0.18s CPU 0.21s WALL ( 909 calls) cegterg:upda : 0.16s CPU 0.16s WALL ( 909 calls) cegterg:last : 0.05s CPU 0.08s WALL ( 352 calls) cdiaghg:chol : 0.11s CPU 0.15s WALL ( 1217 calls) cdiaghg:inve : 0.03s CPU 0.03s WALL ( 1217 calls) cdiaghg:para : 0.21s CPU 0.20s WALL ( 2434 calls) Called by h_psi: h_psi:vloc : 4.50s CPU 4.74s WALL ( 1305 calls) h_psi:vnl : 0.40s CPU 0.37s WALL ( 1305 calls) add_vuspsi : 0.23s CPU 0.19s WALL ( 1305 calls) General routines calbec : 0.22s CPU 0.23s WALL ( 1657 calls) fft : 0.04s CPU 0.05s WALL ( 242 calls) ffts : 0.01s CPU 0.01s WALL ( 64 calls) fftw : 4.96s CPU 5.25s WALL ( 121804 calls) interpolate : 0.02s CPU 0.02s WALL ( 64 calls) Parallel routines fft_scatter : 2.39s CPU 2.67s WALL ( 122110 calls) PWSCF : 13.01s CPU 14.53s WALL This run was terminated on: 21:14: 2 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=